2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

C21H22ClFN8O2S — CID 142800539

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1
InChIInChI=1S/C21H22ClFN8O2S/c1-30-11-19(27-12-30)34(32,33)31-4-2-3-13(10-31)7-24-18-6-17(23)28-21(29-18)16-9-26-20-15(16)5-14(22)8-25-20/h5-6,8-9,11-13H,2-4,7,10H2,1H3,(H,25,26)(H,24,28,29)/t13-/m1/s1
InChIKeyWLCSHAKHGJPQAD-CYBMUJFWSA-N
MW504.98 g/mol
LogP3.06
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 142800539) has the molecular formula C21H22ClFN8O2S and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID142800539
Molecular FormulaC21H22ClFN8O2S
Molecular Weight504.98 g/mol
Exact Mass504.13
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1
InChIInChI=1S/C21H22ClFN8O2S/c1-30-11-19(27-12-30)34(32,33)31-4-2-3-13(10-31)7-24-18-6-17(23)28-21(29-18)16-9-26-20-15(16)5-14(22)8-25-20/h5-6,8-9,11-13H,2-4,7,10H2,1H3,(H,25,26)(H,24,28,29)/t13-/m1/s1
InChIKeyWLCSHAKHGJPQAD-CYBMUJFWSA-N
XLogP3.06
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-methylsulfonylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 68007909
4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
CID 56848652
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide
CID 56848713
N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 56848892
N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848947
N-[(4-fluorophenyl)methyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848949
5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 71561526
N-[2-chloro-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-pyridinyl]benzenesulfonamide
CID 164624192
N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 52935601

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (CID 142800539) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is WLCSHAKHGJPQAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClFN8O2S/c1-30-11-19(27-12-30)34(32,33)31-4-2-3-13(10-31)7-24-18-6-17(23)28-21(29-18)16-9-26-20-15(16)5-14(22)8-25-20/h5-6,8-9,11-13H,2-4,7,10H2,1H3,(H,25,26)(H,24,28,29)/t13-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 504.98 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 142800539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).